3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine

C22H31N5O — CID 111289599

IUPAC3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCOCC1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C22H31N5O/c1-4-23-22(26(3)17-19-9-7-18(2)8-10-19)25-16-20-6-5-11-24-21(20)27-12-14-28-15-13-27/h5-11H,4,12-17H2,1-3H3,(H,23,25)
InChIKeyQENRWFULDPFMRB-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.82
Rot. Bonds6

About 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine

3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111289599) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
PubChem CID111289599
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCOCC1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C22H31N5O/c1-4-23-22(26(3)17-19-9-7-18(2)8-10-19)25-16-20-6-5-11-24-21(20)27-12-14-28-15-13-27/h5-11H,4,12-17H2,1-3H3,(H,23,25)
InChIKeyQENRWFULDPFMRB-UHFFFAOYSA-N
XLogP2.82
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300022
1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111160359
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111306517
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111271256
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111299306
3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289831
1-benzyl-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110950565
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473799
1-(2,2-diphenylethyl)-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111357122
N-ethyl-4-methyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111211434
1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea
CID 47226420
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473798

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine (CID 111289599) is 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1cccnc1N1CCOCC1)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is QENRWFULDPFMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-4-23-22(26(3)17-19-9-7-18(2)8-10-19)25-16-20-6-5-11-24-21(20)27-12-14-28-15-13-27/h5-11H,4,12-17H2,1-3H3,(H,23,25).
What are the key properties of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 381.52 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111289599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).